data_ZU3 # _chem_comp.id ZU3 _chem_comp.name "N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H49 N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TG-0204998 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-30 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 615.761 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZU3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2ZU3 _chem_comp.pdbx_subcomponent_list "PHQ Z01 LEU Z0A" _chem_comp.pdbx_processing_site PDBJ # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal ZU3 C17 C17 C 0 1 N N N 17.553 11.985 29.158 3.631 -0.434 0.715 C1 PHQ 1 ZU3 O19 O19 O 0 1 N N N 17.447 12.309 27.960 3.290 -0.503 1.879 O1 PHQ 2 ZU3 O15 O15 O 0 1 N N N 18.250 12.850 30.028 4.729 -1.091 0.295 O2 PHQ 3 ZU3 C13 C13 C 0 1 N N N 17.406 13.332 31.121 5.456 -1.861 1.288 C2 PHQ 4 ZU3 C4 C4 C 0 1 Y N N 16.272 14.192 30.590 6.645 -2.522 0.640 C3 PHQ 5 ZU3 C6 C6 C 0 1 Y N N 14.904 13.968 31.111 6.521 -3.784 0.090 C4 PHQ 6 ZU3 C8 C8 C 0 1 Y N N 13.877 14.723 30.645 7.611 -4.390 -0.505 C5 PHQ 7 ZU3 C10 C10 C 0 1 Y N N 14.109 15.779 29.607 8.828 -3.734 -0.548 C6 PHQ 8 ZU3 C1 C1 C 0 1 Y N N 15.367 15.991 29.124 8.952 -2.471 0.001 C7 PHQ 9 ZU3 C2 C2 C 0 1 Y N N 16.497 15.166 29.636 7.861 -1.865 0.595 C8 PHQ 10 ZU3 N21 N21 N 0 1 N N N 16.914 10.824 29.743 2.910 0.299 -0.157 N Z01 11 ZU3 C23 C23 C 0 1 N N S 16.028 9.839 29.125 1.657 0.925 0.273 CA Z01 12 ZU3 C25 C25 C 0 1 N N N 14.631 9.962 29.765 1.394 2.172 -0.572 CB Z01 13 ZU3 N27 N27 N 0 1 N N N 14.670 9.973 31.269 2.539 3.080 -0.473 N1 Z01 14 ZU3 C29 C29 C 0 1 N N N 15.320 8.923 32.044 2.576 4.202 -1.219 C1 Z01 15 ZU3 C31 C31 C 0 1 N N N 16.079 9.933 27.588 0.522 -0.051 0.097 C Z01 16 ZU3 O35 O35 O 0 1 N N N 16.852 9.169 27.051 0.738 -1.160 -0.345 O Z01 17 ZU3 O43 O43 O 0 1 N N N 15.869 7.985 31.452 1.661 4.460 -1.973 O1 Z01 18 ZU3 C45 C45 C 0 1 N N N 15.331 8.945 33.581 3.754 5.136 -1.117 C2 Z01 19 ZU3 C76 C76 C 0 1 N N N 13.944 8.590 34.166 3.547 6.323 -2.061 C23 Z01 20 ZU3 C78 C78 C 0 1 N N N 15.786 10.354 34.071 3.879 5.644 0.320 C21 Z01 21 ZU3 C80 C80 C 0 1 N N N 16.384 7.945 34.127 5.032 4.390 -1.508 C22 Z01 22 ZU3 N33 N33 N 0 1 N N N 15.327 10.927 26.794 -0.733 0.309 0.429 N LEU 23 ZU3 C37 C37 C 0 1 N N S 15.440 10.388 25.315 -1.837 -0.640 0.258 CA LEU 24 ZU3 C39 C39 C 0 1 N N N 16.767 10.783 24.661 -3.129 0.118 0.096 C LEU 25 ZU3 O47 O47 O 0 1 N N N 17.672 11.599 24.818 -3.129 1.331 0.121 O LEU 26 ZU3 C41 C41 C 0 1 N N N 14.313 11.097 24.683 -1.927 -1.545 1.488 CB LEU 27 ZU3 C51 C51 C 0 1 N N N 12.727 11.006 24.877 -0.665 -2.405 1.582 CG LEU 28 ZU3 C53 C53 C 0 1 N N N 12.016 11.787 23.779 -0.698 -3.219 2.877 CD1 LEU 29 ZU3 C55 C55 C 0 1 N N N 11.873 9.786 25.229 -0.605 -3.355 0.384 CD2 LEU 30 ZU3 N49 N49 N 0 1 N N N 17.040 9.622 23.830 -4.286 -0.552 -0.077 N1 Z0A 31 ZU3 C57 C57 C 0 1 N N R 18.369 9.468 23.171 -5.543 0.184 -0.235 C1 Z0A 32 ZU3 C59 C59 C 0 1 N N N 19.189 8.352 23.893 -6.545 -0.677 -1.006 C2 Z0A 33 ZU3 C61 C61 C 0 1 N N S 19.684 8.665 25.327 -6.030 -0.908 -2.428 C3 Z0A 34 ZU3 C63 C63 C 0 1 N N N 18.158 9.147 21.668 -6.114 0.520 1.144 C4 Z0A 35 ZU3 C65 C65 C 0 1 N N N 20.641 7.671 25.819 -4.776 -1.753 -2.407 C5 Z0A 36 ZU3 O66 O66 O 0 1 N N N 20.712 6.494 25.416 -3.670 -1.348 -2.118 O1 Z0A 37 ZU3 N69 N69 N 0 1 N N N 21.479 8.236 26.823 -5.065 -3.020 -2.753 N2 Z0A 38 ZU3 C71 C71 C 0 1 N N N 21.079 9.657 27.013 -6.497 -3.182 -3.031 C6 Z0A 39 ZU3 C73 C73 C 0 1 N N N 20.496 9.964 25.605 -7.041 -1.752 -3.239 C7 Z0A 40 ZU3 C82 C82 C 0 1 N N N 17.377 10.294 20.978 -5.169 1.482 1.867 C8 Z0A 41 ZU3 C84 C84 C 0 1 N N N 18.307 11.384 20.447 -5.731 1.812 3.226 C9 Z0A 42 ZU3 C86 C86 C 0 1 N N N 17.773 12.777 20.178 -4.986 2.746 4.143 C10 Z0A 43 ZU3 O88 O88 O 0 1 N N N 19.506 11.138 20.227 -6.780 1.328 3.579 O2 Z0A 44 ZU3 H13 H13 H 0 1 N N N 18.019 13.932 31.809 4.800 -2.624 1.708 H21 PHQ 45 ZU3 H13A H13A H 0 0 N N N 16.982 12.468 31.654 5.797 -1.198 2.083 H22 PHQ 46 ZU3 H6 H6 H 0 1 N N N 14.725 13.208 31.857 5.571 -4.297 0.126 H41 PHQ 47 ZU3 H8 H8 H 0 1 N N N 12.880 14.561 31.027 7.514 -5.376 -0.934 H51 PHQ 48 ZU3 H10 H10 H 0 1 N N N 13.282 16.371 29.242 9.680 -4.207 -1.013 H61 PHQ 49 ZU3 H1 H1 H 0 1 N N N 15.542 16.751 28.377 9.901 -1.957 -0.038 H71 PHQ 50 ZU3 H2 H2 H 0 1 N N N 17.496 15.330 29.260 7.959 -0.879 1.025 H81 PHQ 51 ZU3 HN21 HN21 H 0 0 N N N 17.107 10.674 30.713 3.221 0.412 -1.069 H Z01 52 ZU3 H23 H23 H 0 1 N N N 16.365 8.811 29.326 1.734 1.207 1.323 HA Z01 53 ZU3 H25 H25 H 0 1 N N N 14.177 10.904 29.425 1.249 1.882 -1.613 H25 Z01 54 ZU3 H25A H25A H 0 0 N N N 14.026 9.102 29.442 0.498 2.676 -0.208 H25A Z01 55 ZU3 HN27 HN27 H 0 0 N N N 14.233 10.730 31.756 3.271 2.874 0.129 HN27 Z01 56 ZU3 H76 H76 H 0 1 N N N 13.991 8.616 35.265 2.637 6.854 -1.783 H76 Z01 57 ZU3 H76A H76A H 0 0 N N N 13.200 9.320 33.814 4.400 6.998 -1.987 H76A Z01 58 ZU3 H76B H76B H 0 0 N N N 13.654 7.582 33.835 3.458 5.961 -3.085 H76B Z01 59 ZU3 H78 H78 H 0 1 N N N 15.796 10.375 35.171 4.027 4.799 0.993 H78 Z01 60 ZU3 H78A H78A H 0 0 N N N 16.797 10.565 33.692 4.732 6.320 0.394 H78A Z01 61 ZU3 H78B H78B H 0 0 N N N 15.087 11.116 33.696 2.969 6.175 0.599 H78B Z01 62 ZU3 H80 H80 H 0 1 N N N 16.380 7.972 35.227 4.942 4.029 -2.532 H80 Z01 63 ZU3 H80A H80A H 0 0 N N N 16.137 6.929 33.784 5.884 5.066 -1.434 H80A Z01 64 ZU3 H80B H80B H 0 0 N N N 17.381 8.225 33.757 5.179 3.545 -0.836 H80B Z01 65 ZU3 HN33 HN33 H 0 0 N N N 14.857 11.748 27.118 -0.906 1.196 0.783 H LEU 66 ZU3 H37 H37 H 0 1 N N N 15.409 9.292 25.233 -1.658 -1.248 -0.629 HA LEU 67 ZU3 H41 H41 H 0 1 N N N 14.522 12.146 24.940 -2.016 -0.932 2.385 HB2 LEU 68 ZU3 H41A H41A H 0 0 N N N 14.436 10.835 23.622 -2.801 -2.190 1.401 HB3 LEU 69 ZU3 H51 H51 H 0 1 N N N 12.784 11.389 25.907 0.214 -1.761 1.580 HG LEU 70 ZU3 H53 H53 H 0 1 N N N 10.928 11.716 23.924 -1.577 -3.863 2.879 HD11 LEU 71 ZU3 H53A H53A H 0 0 N N N 12.324 12.842 23.822 0.201 -3.832 2.944 HD12 LEU 72 ZU3 H53B H53B H 0 0 N N N 12.283 11.366 22.798 -0.741 -2.542 3.730 HD13 LEU 73 ZU3 H55 H55 H 0 1 N N N 10.815 10.082 25.283 -1.484 -3.999 0.386 HD21 LEU 74 ZU3 H55A H55A H 0 0 N N N 11.999 9.015 24.455 -0.581 -2.775 -0.539 HD22 LEU 75 ZU3 H55B H55B H 0 0 N N N 12.191 9.384 26.202 0.294 -3.967 0.451 HD23 LEU 76 ZU3 HN49 HN49 H 0 0 N N N 16.335 8.925 23.700 -4.286 -1.522 -0.097 H1 Z0A 77 ZU3 H57 H57 H 0 1 N N N 18.943 10.403 23.245 -5.357 1.106 -0.785 H2 Z0A 78 ZU3 H59 H59 H 0 1 N N N 18.540 7.467 23.961 -6.663 -1.636 -0.502 H3 Z0A 79 ZU3 H59A H59A H 0 0 N N N 20.080 8.157 23.279 -7.507 -0.166 -1.047 H4 Z0A 80 ZU3 H61 H61 H 0 1 N N N 18.694 8.719 25.803 -5.840 0.044 -2.924 H5 Z0A 81 ZU3 H63 H63 H 0 1 N N N 19.138 9.033 21.181 -7.091 0.988 1.029 H6 Z0A 82 ZU3 H63A H63A H 0 0 N N N 17.586 8.212 21.575 -6.216 -0.396 1.727 H7 Z0A 83 ZU3 HN69 HN69 H 0 0 N N N 22.209 7.761 27.314 -4.412 -3.734 -2.811 H8 Z0A 84 ZU3 H71 H71 H 0 1 N N N 20.340 9.787 27.817 -6.641 -3.776 -3.934 H9 Z0A 85 ZU3 H71A H71A H 0 0 N N N 21.928 10.307 27.273 -6.994 -3.656 -2.185 H10 Z0A 86 ZU3 H73 H73 H 0 1 N N N 21.282 10.135 24.855 -8.047 -1.654 -2.831 H11 Z0A 87 ZU3 H73A H73A H 0 0 N N N 19.862 10.863 25.601 -7.022 -1.476 -4.294 H12 Z0A 88 ZU3 H82 H82 H 0 1 N N N 16.810 9.874 20.134 -4.192 1.013 1.983 H13 Z0A 89 ZU3 H82A H82A H 0 0 N N N 16.692 10.744 21.712 -5.066 2.397 1.284 H14 Z0A 90 ZU3 H86 H86 H 0 1 N N N 18.585 13.415 19.799 -5.311 3.771 3.961 H15 Z0A 91 ZU3 H86A H86A H 0 0 N N N 16.969 12.723 19.429 -5.191 2.479 5.180 H16 Z0A 92 ZU3 H86B H86B H 0 0 N N N 17.377 13.204 21.111 -3.915 2.665 3.952 H17 Z0A 93 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ZU3 C1 C2 DOUB Y N 1 ZU3 C1 C10 SING Y N 2 ZU3 C2 C4 SING Y N 3 ZU3 C4 C6 DOUB Y N 4 ZU3 C4 C13 SING N N 5 ZU3 C6 C8 SING Y N 6 ZU3 C8 C10 DOUB Y N 7 ZU3 C13 O15 SING N N 8 ZU3 O15 C17 SING N N 9 ZU3 C17 O19 DOUB N N 10 ZU3 C17 N21 SING N N 11 ZU3 N21 C23 SING N N 12 ZU3 C23 C25 SING N N 13 ZU3 C23 C31 SING N N 14 ZU3 C25 N27 SING N N 15 ZU3 N27 C29 SING N N 16 ZU3 C29 O43 DOUB N N 17 ZU3 C29 C45 SING N N 18 ZU3 C31 N33 SING N N 19 ZU3 C31 O35 DOUB N N 20 ZU3 N33 C37 SING N N 21 ZU3 C37 C39 SING N N 22 ZU3 C37 C41 SING N N 23 ZU3 C39 O47 DOUB N N 24 ZU3 C39 N49 SING N N 25 ZU3 C41 C51 SING N N 26 ZU3 C45 C76 SING N N 27 ZU3 C45 C78 SING N N 28 ZU3 C45 C80 SING N N 29 ZU3 N49 C57 SING N N 30 ZU3 C51 C53 SING N N 31 ZU3 C51 C55 SING N N 32 ZU3 C57 C59 SING N N 33 ZU3 C57 C63 SING N N 34 ZU3 C59 C61 SING N N 35 ZU3 C61 C65 SING N N 36 ZU3 C61 C73 SING N N 37 ZU3 C63 C82 SING N N 38 ZU3 C65 O66 DOUB N N 39 ZU3 C65 N69 SING N N 40 ZU3 N69 C71 SING N N 41 ZU3 C71 C73 SING N N 42 ZU3 C82 C84 SING N N 43 ZU3 C84 C86 SING N N 44 ZU3 C84 O88 DOUB N N 45 ZU3 C1 H1 SING N N 46 ZU3 C2 H2 SING N N 47 ZU3 C6 H6 SING N N 48 ZU3 C8 H8 SING N N 49 ZU3 C10 H10 SING N N 50 ZU3 C13 H13 SING N N 51 ZU3 C13 H13A SING N N 52 ZU3 N21 HN21 SING N N 53 ZU3 C23 H23 SING N N 54 ZU3 C25 H25 SING N N 55 ZU3 C25 H25A SING N N 56 ZU3 N27 HN27 SING N N 57 ZU3 N33 HN33 SING N N 58 ZU3 C37 H37 SING N N 59 ZU3 C41 H41 SING N N 60 ZU3 C41 H41A SING N N 61 ZU3 N49 HN49 SING N N 62 ZU3 C51 H51 SING N N 63 ZU3 C53 H53 SING N N 64 ZU3 C53 H53A SING N N 65 ZU3 C53 H53B SING N N 66 ZU3 C55 H55 SING N N 67 ZU3 C55 H55A SING N N 68 ZU3 C55 H55B SING N N 69 ZU3 C57 H57 SING N N 70 ZU3 C59 H59 SING N N 71 ZU3 C59 H59A SING N N 72 ZU3 C61 H61 SING N N 73 ZU3 C63 H63 SING N N 74 ZU3 C63 H63A SING N N 75 ZU3 N69 HN69 SING N N 76 ZU3 C71 H71 SING N N 77 ZU3 C71 H71A SING N N 78 ZU3 C73 H73 SING N N 79 ZU3 C73 H73A SING N N 80 ZU3 C76 H76 SING N N 81 ZU3 C76 H76A SING N N 82 ZU3 C76 H76B SING N N 83 ZU3 C78 H78 SING N N 84 ZU3 C78 H78A SING N N 85 ZU3 C78 H78B SING N N 86 ZU3 C80 H80 SING N N 87 ZU3 C80 H80A SING N N 88 ZU3 C80 H80B SING N N 89 ZU3 C82 H82 SING N N 90 ZU3 C82 H82A SING N N 91 ZU3 C86 H86 SING N N 92 ZU3 C86 H86A SING N N 93 ZU3 C86 H86B SING N N 94 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ZU3 SMILES ACDLabs 12.01 "O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)C)CC(C)C)CNC(=O)C(C)(C)C" ZU3 SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(C)=O)C[C@@H]2CCNC2=O" ZU3 SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)[CH](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[CH](CCC(C)=O)C[CH]2CCNC2=O" ZU3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H](C(=O)N[C@H](CCC(=O)C)C[C@@H]1CCNC1=O)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2" ZU3 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(=O)NC(CCC(=O)C)CC1CCNC1=O)NC(=O)C(CNC(=O)C(C)(C)C)NC(=O)OCc2ccccc2" ZU3 InChI InChI 1.03 "InChI=1S/C32H49N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,20,23-26H,12-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,24+,25-,26-/m0/s1" ZU3 InChIKey InChI 1.03 IEQRDAZPCPYZAJ-QYOOZWMWSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ZU3 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-{(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl}-L-leucinamide" ZU3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "phenylmethyl N-[(2S)-3-(2,2-dimethylpropanoylamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl]amino]pentan-2-yl]amino]-1-oxo-propan-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZU3 "Create component" 2008-10-30 PDBJ ZU3 "Other modification" 2010-11-17 RCSB ZU3 "Modify aromatic_flag" 2011-06-04 RCSB ZU3 "Modify descriptor" 2011-06-04 RCSB ZU3 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZU3 _pdbx_chem_comp_synonyms.name TG-0204998 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##